5,6,7,8-tetrahydroquinoline-2-carbonitrile

• ChemBase ID: 246295
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1c2c(ccc1C#N)CCCC2
• Canonical SMILES: N#Cc1ccc2c(n1)CCCC2
• InChI: InChI=1S/C10H10N2/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h5-6H,1-4H2
• InChIKey: HWVIKBAAKYHVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinoline-2-carbonitrile
• IUPAC Traditional name: 5,6,7,8-tetrahydroquinoline-2-carbonitrile
• Synonyms: 5,6,7,8-tetrahydroquinoline-2-carbonitrile

Database IDs

• MDL Number: MFCD12401010
• PubChem SID: 164302205
• PubChem CID: 11446487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.323593
• LogD (pH = 7.4): 2.3236887
• Log P: 2.3236902
• Molar Refractivity: 46.3091 cm^3
• Polarizability: 17.74886 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%